---
_id: '13520'
abstract:
- lang: eng
  text: Atomistic simulations in the framework of the density functional theory have
    been used to model morphologic and vibrational properties of lithium niobate–lithium
    tantalate mixed crystals as a function of the [Nb]/[Ta] ratio. Structural parameters
    such as the crystal volume and the lattice parameters a and c vary roughly linearly
    from LiTaO3 to LiNbO3, showing only minor deviations from the Vegard behavior.
    Our ab initio calculations demonstrate that the TO1, TO2 and TO4 vibrational modes
    become harder with increasing Nb concentration. TO3 becomes softer with increasing
    Nb content, instead. Furthermore, the investigated zone center A1 -TO phonon modes
    are characterized by a pronounced stoichiometry dependence. Frequency shifts as
    large as 30 cm−1 are expected as the [Nb]/[Ta] ratio grows from 0 to 1. Therefore,
    spectroscopic techniques sensitive to the A1 modes (such as Raman spectroscopy),
    can be employed for a direct and non-destructive determination of the crystal
    composition.
author:
- first_name: Simone
  full_name: Sanna, Simone
  last_name: Sanna
- first_name: A.
  full_name: Riefer, A.
  last_name: Riefer
- first_name: Sergej
  full_name: Neufeld, Sergej
  id: '23261'
  last_name: Neufeld
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
- first_name: Gerhard
  full_name: Berth, Gerhard
  id: '53'
  last_name: Berth
- first_name: Michael
  full_name: Rüsing, Michael
  id: '22501'
  last_name: Rüsing
  orcid: 0000-0003-4682-4577
- first_name: A.
  full_name: Widhalm, A.
  last_name: Widhalm
- first_name: Artur
  full_name: Zrenner, Artur
  id: '606'
  last_name: Zrenner
  orcid: 0000-0002-5190-0944
citation:
  ama: Sanna S, Riefer A, Neufeld S, et al. Vibrational Fingerprints of LiNbO3-LiTaO3Mixed
    Crystals. <i>Ferroelectrics</i>. 2013;447(1):63-68. doi:<a href="https://doi.org/10.1080/00150193.2013.821893">10.1080/00150193.2013.821893</a>
  apa: Sanna, S., Riefer, A., Neufeld, S., Schmidt, W. G., Berth, G., Rüsing, M.,
    Widhalm, A., &#38; Zrenner, A. (2013). Vibrational Fingerprints of LiNbO3-LiTaO3Mixed
    Crystals. <i>Ferroelectrics</i>, <i>447</i>(1), 63–68. <a href="https://doi.org/10.1080/00150193.2013.821893">https://doi.org/10.1080/00150193.2013.821893</a>
  bibtex: '@article{Sanna_Riefer_Neufeld_Schmidt_Berth_Rüsing_Widhalm_Zrenner_2013,
    title={Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals}, volume={447},
    DOI={<a href="https://doi.org/10.1080/00150193.2013.821893">10.1080/00150193.2013.821893</a>},
    number={1}, journal={Ferroelectrics}, author={Sanna, Simone and Riefer, A. and
    Neufeld, Sergej and Schmidt, Wolf Gero and Berth, Gerhard and Rüsing, Michael
    and Widhalm, A. and Zrenner, Artur}, year={2013}, pages={63–68} }'
  chicago: 'Sanna, Simone, A. Riefer, Sergej Neufeld, Wolf Gero Schmidt, Gerhard Berth,
    Michael Rüsing, A. Widhalm, and Artur Zrenner. “Vibrational Fingerprints of LiNbO3-LiTaO3Mixed
    Crystals.” <i>Ferroelectrics</i> 447, no. 1 (2013): 63–68. <a href="https://doi.org/10.1080/00150193.2013.821893">https://doi.org/10.1080/00150193.2013.821893</a>.'
  ieee: 'S. Sanna <i>et al.</i>, “Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals,”
    <i>Ferroelectrics</i>, vol. 447, no. 1, pp. 63–68, 2013, doi: <a href="https://doi.org/10.1080/00150193.2013.821893">10.1080/00150193.2013.821893</a>.'
  mla: Sanna, Simone, et al. “Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals.”
    <i>Ferroelectrics</i>, vol. 447, no. 1, 2013, pp. 63–68, doi:<a href="https://doi.org/10.1080/00150193.2013.821893">10.1080/00150193.2013.821893</a>.
  short: S. Sanna, A. Riefer, S. Neufeld, W.G. Schmidt, G. Berth, M. Rüsing, A. Widhalm,
    A. Zrenner, Ferroelectrics 447 (2013) 63–68.
date_created: 2019-09-30T13:50:40Z
date_updated: 2023-10-09T08:22:10Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '230'
doi: 10.1080/00150193.2013.821893
intvolume: '       447'
issue: '1'
keyword:
- Ferroelectrics
- vibrational properties
- LiNbO3
- LiTaO3
- mixed crystals
language:
- iso: eng
page: 63-68
project:
- _id: '52'
  name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: Ferroelectrics
publication_identifier:
  issn:
  - 0015-0193
  - 1563-5112
publication_status: published
status: public
title: Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals
type: journal_article
user_id: '14931'
volume: 447
year: '2013'
...
---
_id: '13524'
author:
- first_name: M.
  full_name: Landmann, M.
  last_name: Landmann
- first_name: E.
  full_name: Rauls, E.
  last_name: Rauls
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
- first_name: Marcus
  full_name: Röppischer, Marcus
  last_name: Röppischer
- first_name: Christoph
  full_name: Cobet, Christoph
  last_name: Cobet
- first_name: Norbert
  full_name: Esser, Norbert
  last_name: Esser
- first_name: Thorsten
  full_name: Schupp, Thorsten
  last_name: Schupp
- first_name: Donat J.
  full_name: As, Donat J.
  id: '14'
  last_name: As
  orcid: 0000-0003-1121-3565
- first_name: Martin
  full_name: Feneberg, Martin
  last_name: Feneberg
- first_name: Rüdiger
  full_name: Goldhahn, Rüdiger
  last_name: Goldhahn
citation:
  ama: Landmann M, Rauls E, Schmidt WG, et al. Transition energies and direct-indirect
    band gap crossing in zinc-blende AlxGa1−xN. <i>Physical Review B</i>. 2013;87(19).
    doi:<a href="https://doi.org/10.1103/physrevb.87.195210">10.1103/physrevb.87.195210</a>
  apa: Landmann, M., Rauls, E., Schmidt, W. G., Röppischer, M., Cobet, C., Esser,
    N., Schupp, T., As, D. J., Feneberg, M., &#38; Goldhahn, R. (2013). Transition
    energies and direct-indirect band gap crossing in zinc-blende AlxGa1−xN. <i>Physical
    Review B</i>, <i>87</i>(19). <a href="https://doi.org/10.1103/physrevb.87.195210">https://doi.org/10.1103/physrevb.87.195210</a>
  bibtex: '@article{Landmann_Rauls_Schmidt_Röppischer_Cobet_Esser_Schupp_As_Feneberg_Goldhahn_2013,
    title={Transition energies and direct-indirect band gap crossing in zinc-blende
    AlxGa1−xN}, volume={87}, DOI={<a href="https://doi.org/10.1103/physrevb.87.195210">10.1103/physrevb.87.195210</a>},
    number={19}, journal={Physical Review B}, author={Landmann, M. and Rauls, E. and
    Schmidt, Wolf Gero and Röppischer, Marcus and Cobet, Christoph and Esser, Norbert
    and Schupp, Thorsten and As, Donat J. and Feneberg, Martin and Goldhahn, Rüdiger},
    year={2013} }'
  chicago: Landmann, M., E. Rauls, Wolf Gero Schmidt, Marcus Röppischer, Christoph
    Cobet, Norbert Esser, Thorsten Schupp, Donat J. As, Martin Feneberg, and Rüdiger
    Goldhahn. “Transition Energies and Direct-Indirect Band Gap Crossing in Zinc-Blende
    AlxGa1−xN.” <i>Physical Review B</i> 87, no. 19 (2013). <a href="https://doi.org/10.1103/physrevb.87.195210">https://doi.org/10.1103/physrevb.87.195210</a>.
  ieee: 'M. Landmann <i>et al.</i>, “Transition energies and direct-indirect band
    gap crossing in zinc-blende AlxGa1−xN,” <i>Physical Review B</i>, vol. 87, no.
    19, 2013, doi: <a href="https://doi.org/10.1103/physrevb.87.195210">10.1103/physrevb.87.195210</a>.'
  mla: Landmann, M., et al. “Transition Energies and Direct-Indirect Band Gap Crossing
    in Zinc-Blende AlxGa1−xN.” <i>Physical Review B</i>, vol. 87, no. 19, 2013, doi:<a
    href="https://doi.org/10.1103/physrevb.87.195210">10.1103/physrevb.87.195210</a>.
  short: M. Landmann, E. Rauls, W.G. Schmidt, M. Röppischer, C. Cobet, N. Esser, T.
    Schupp, D.J. As, M. Feneberg, R. Goldhahn, Physical Review B 87 (2013).
date_created: 2019-09-30T14:08:49Z
date_updated: 2023-10-09T09:08:39Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
doi: 10.1103/physrevb.87.195210
intvolume: '        87'
issue: '19'
language:
- iso: eng
publication: Physical Review B
publication_identifier:
  issn:
  - 1098-0121
  - 1550-235X
publication_status: published
status: public
title: Transition energies and direct-indirect band gap crossing in zinc-blende AlxGa1−xN
type: journal_article
user_id: '14931'
volume: 87
year: '2013'
...
---
_id: '13517'
author:
- first_name: Anton
  full_name: Jesser, Anton
  last_name: Jesser
- first_name: Martin
  full_name: Rohrmüller, Martin
  last_name: Rohrmüller
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
- first_name: Sonja
  full_name: Herres-Pawlis, Sonja
  last_name: Herres-Pawlis
citation:
  ama: 'Jesser A, Rohrmüller M, Schmidt WG, Herres-Pawlis S. Geometrical and optical
    benchmarking of copper guanidine-quinoline complexes: Insights from TD-DFT and
    many-body perturbation theory†. <i>Journal of Computational Chemistry</i>. 2013;35(1-2):1-17.
    doi:<a href="https://doi.org/10.1002/jcc.23449">10.1002/jcc.23449</a>'
  apa: 'Jesser, A., Rohrmüller, M., Schmidt, W. G., &#38; Herres-Pawlis, S. (2013).
    Geometrical and optical benchmarking of copper guanidine-quinoline complexes:
    Insights from TD-DFT and many-body perturbation theory†. <i>Journal of Computational
    Chemistry</i>, <i>35</i>(1–2), 1–17. <a href="https://doi.org/10.1002/jcc.23449">https://doi.org/10.1002/jcc.23449</a>'
  bibtex: '@article{Jesser_Rohrmüller_Schmidt_Herres-Pawlis_2013, title={Geometrical
    and optical benchmarking of copper guanidine-quinoline complexes: Insights from
    TD-DFT and many-body perturbation theory†}, volume={35}, DOI={<a href="https://doi.org/10.1002/jcc.23449">10.1002/jcc.23449</a>},
    number={1–2}, journal={Journal of Computational Chemistry}, author={Jesser, Anton
    and Rohrmüller, Martin and Schmidt, Wolf Gero and Herres-Pawlis, Sonja}, year={2013},
    pages={1–17} }'
  chicago: 'Jesser, Anton, Martin Rohrmüller, Wolf Gero Schmidt, and Sonja Herres-Pawlis.
    “Geometrical and Optical Benchmarking of Copper Guanidine-Quinoline Complexes:
    Insights from TD-DFT and Many-Body Perturbation Theory†.” <i>Journal of Computational
    Chemistry</i> 35, no. 1–2 (2013): 1–17. <a href="https://doi.org/10.1002/jcc.23449">https://doi.org/10.1002/jcc.23449</a>.'
  ieee: 'A. Jesser, M. Rohrmüller, W. G. Schmidt, and S. Herres-Pawlis, “Geometrical
    and optical benchmarking of copper guanidine-quinoline complexes: Insights from
    TD-DFT and many-body perturbation theory†,” <i>Journal of Computational Chemistry</i>,
    vol. 35, no. 1–2, pp. 1–17, 2013, doi: <a href="https://doi.org/10.1002/jcc.23449">10.1002/jcc.23449</a>.'
  mla: 'Jesser, Anton, et al. “Geometrical and Optical Benchmarking of Copper Guanidine-Quinoline
    Complexes: Insights from TD-DFT and Many-Body Perturbation Theory†.” <i>Journal
    of Computational Chemistry</i>, vol. 35, no. 1–2, 2013, pp. 1–17, doi:<a href="https://doi.org/10.1002/jcc.23449">10.1002/jcc.23449</a>.'
  short: A. Jesser, M. Rohrmüller, W.G. Schmidt, S. Herres-Pawlis, Journal of Computational
    Chemistry 35 (2013) 1–17.
date_created: 2019-09-30T13:44:05Z
date_updated: 2025-12-05T10:27:51Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '2'
- _id: '27'
doi: 10.1002/jcc.23449
intvolume: '        35'
issue: 1-2
language:
- iso: eng
page: 1-17
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Journal of Computational Chemistry
publication_identifier:
  issn:
  - 0192-8651
publication_status: published
status: public
title: 'Geometrical and optical benchmarking of copper guanidine-quinoline complexes:
  Insights from TD-DFT and many-body perturbation theory†'
type: journal_article
user_id: '16199'
volume: 35
year: '2013'
...
---
_id: '13521'
author:
- first_name: S.
  full_name: Sanna, S.
  last_name: Sanna
- first_name: S.
  full_name: Rode, S.
  last_name: Rode
- first_name: R.
  full_name: Hölscher, R.
  last_name: Hölscher
- first_name: S.
  full_name: Klassen, S.
  last_name: Klassen
- first_name: C.
  full_name: Marutschke, C.
  last_name: Marutschke
- first_name: K.
  full_name: Kobayashi, K.
  last_name: Kobayashi
- first_name: H.
  full_name: Yamada, H.
  last_name: Yamada
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
- first_name: A.
  full_name: Kühnle, A.
  last_name: Kühnle
citation:
  ama: Sanna S, Rode S, Hölscher R, et al. Charge compensation by long-period reconstruction
    in strongly polar lithium niobate surfaces. <i>Physical Review B</i>. 2013;88.
    doi:<a href="https://doi.org/10.1103/physrevb.88.115422">10.1103/physrevb.88.115422</a>
  apa: Sanna, S., Rode, S., Hölscher, R., Klassen, S., Marutschke, C., Kobayashi,
    K., Yamada, H., Schmidt, W. G., &#38; Kühnle, A. (2013). Charge compensation by
    long-period reconstruction in strongly polar lithium niobate surfaces. <i>Physical
    Review B</i>, <i>88</i>. <a href="https://doi.org/10.1103/physrevb.88.115422">https://doi.org/10.1103/physrevb.88.115422</a>
  bibtex: '@article{Sanna_Rode_Hölscher_Klassen_Marutschke_Kobayashi_Yamada_Schmidt_Kühnle_2013,
    title={Charge compensation by long-period reconstruction in strongly polar lithium
    niobate surfaces}, volume={88}, DOI={<a href="https://doi.org/10.1103/physrevb.88.115422">10.1103/physrevb.88.115422</a>},
    journal={Physical Review B}, author={Sanna, S. and Rode, S. and Hölscher, R. and
    Klassen, S. and Marutschke, C. and Kobayashi, K. and Yamada, H. and Schmidt, Wolf
    Gero and Kühnle, A.}, year={2013} }'
  chicago: Sanna, S., S. Rode, R. Hölscher, S. Klassen, C. Marutschke, K. Kobayashi,
    H. Yamada, Wolf Gero Schmidt, and A. Kühnle. “Charge Compensation by Long-Period
    Reconstruction in Strongly Polar Lithium Niobate Surfaces.” <i>Physical Review
    B</i> 88 (2013). <a href="https://doi.org/10.1103/physrevb.88.115422">https://doi.org/10.1103/physrevb.88.115422</a>.
  ieee: 'S. Sanna <i>et al.</i>, “Charge compensation by long-period reconstruction
    in strongly polar lithium niobate surfaces,” <i>Physical Review B</i>, vol. 88,
    2013, doi: <a href="https://doi.org/10.1103/physrevb.88.115422">10.1103/physrevb.88.115422</a>.'
  mla: Sanna, S., et al. “Charge Compensation by Long-Period Reconstruction in Strongly
    Polar Lithium Niobate Surfaces.” <i>Physical Review B</i>, vol. 88, 2013, doi:<a
    href="https://doi.org/10.1103/physrevb.88.115422">10.1103/physrevb.88.115422</a>.
  short: S. Sanna, S. Rode, R. Hölscher, S. Klassen, C. Marutschke, K. Kobayashi,
    H. Yamada, W.G. Schmidt, A. Kühnle, Physical Review B 88 (2013).
date_created: 2019-09-30T13:54:23Z
date_updated: 2025-12-05T10:30:36Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1103/physrevb.88.115422
intvolume: '        88'
language:
- iso: eng
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Physical Review B
publication_identifier:
  issn:
  - 1098-0121
  - 1550-235X
publication_status: published
status: public
title: Charge compensation by long-period reconstruction in strongly polar lithium
  niobate surfaces
type: journal_article
user_id: '16199'
volume: 88
year: '2013'
...
---
_id: '13523'
author:
- first_name: Roberto C.
  full_name: Longo, Roberto C.
  last_name: Longo
- first_name: Kyeongjae
  full_name: Cho, Kyeongjae
  last_name: Cho
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
- first_name: Yves J.
  full_name: Chabal, Yves J.
  last_name: Chabal
- first_name: Peter
  full_name: Thissen, Peter
  last_name: Thissen
citation:
  ama: 'Longo RC, Cho K, Schmidt WG, Chabal YJ, Thissen P. Monolayer Doping via Phosphonic
    Acid Grafting on Silicon: Microscopic Insight from Infrared Spectroscopy and Density
    Functional Theory Calculations. <i>Advanced Functional Materials</i>. 2013;23:3471-3477.
    doi:<a href="https://doi.org/10.1002/adfm.201202808">10.1002/adfm.201202808</a>'
  apa: 'Longo, R. C., Cho, K., Schmidt, W. G., Chabal, Y. J., &#38; Thissen, P. (2013).
    Monolayer Doping via Phosphonic Acid Grafting on Silicon: Microscopic Insight
    from Infrared Spectroscopy and Density Functional Theory Calculations. <i>Advanced
    Functional Materials</i>, <i>23</i>, 3471–3477. <a href="https://doi.org/10.1002/adfm.201202808">https://doi.org/10.1002/adfm.201202808</a>'
  bibtex: '@article{Longo_Cho_Schmidt_Chabal_Thissen_2013, title={Monolayer Doping
    via Phosphonic Acid Grafting on Silicon: Microscopic Insight from Infrared Spectroscopy
    and Density Functional Theory Calculations}, volume={23}, DOI={<a href="https://doi.org/10.1002/adfm.201202808">10.1002/adfm.201202808</a>},
    journal={Advanced Functional Materials}, author={Longo, Roberto C. and Cho, Kyeongjae
    and Schmidt, Wolf Gero and Chabal, Yves J. and Thissen, Peter}, year={2013}, pages={3471–3477}
    }'
  chicago: 'Longo, Roberto C., Kyeongjae Cho, Wolf Gero Schmidt, Yves J. Chabal, and
    Peter Thissen. “Monolayer Doping via Phosphonic Acid Grafting on Silicon: Microscopic
    Insight from Infrared Spectroscopy and Density Functional Theory Calculations.”
    <i>Advanced Functional Materials</i> 23 (2013): 3471–77. <a href="https://doi.org/10.1002/adfm.201202808">https://doi.org/10.1002/adfm.201202808</a>.'
  ieee: 'R. C. Longo, K. Cho, W. G. Schmidt, Y. J. Chabal, and P. Thissen, “Monolayer
    Doping via Phosphonic Acid Grafting on Silicon: Microscopic Insight from Infrared
    Spectroscopy and Density Functional Theory Calculations,” <i>Advanced Functional
    Materials</i>, vol. 23, pp. 3471–3477, 2013, doi: <a href="https://doi.org/10.1002/adfm.201202808">10.1002/adfm.201202808</a>.'
  mla: 'Longo, Roberto C., et al. “Monolayer Doping via Phosphonic Acid Grafting on
    Silicon: Microscopic Insight from Infrared Spectroscopy and Density Functional
    Theory Calculations.” <i>Advanced Functional Materials</i>, vol. 23, 2013, pp.
    3471–77, doi:<a href="https://doi.org/10.1002/adfm.201202808">10.1002/adfm.201202808</a>.'
  short: R.C. Longo, K. Cho, W.G. Schmidt, Y.J. Chabal, P. Thissen, Advanced Functional
    Materials 23 (2013) 3471–3477.
date_created: 2019-09-30T14:07:28Z
date_updated: 2025-12-05T10:29:35Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
doi: 10.1002/adfm.201202808
intvolume: '        23'
language:
- iso: eng
page: 3471-3477
publication: Advanced Functional Materials
publication_identifier:
  issn:
  - 1616-301X
publication_status: published
status: public
title: 'Monolayer Doping via Phosphonic Acid Grafting on Silicon: Microscopic Insight
  from Infrared Spectroscopy and Density Functional Theory Calculations'
type: journal_article
user_id: '16199'
volume: 23
year: '2013'
...
---
_id: '13522'
author:
- first_name: Hazem
  full_name: Aldahhak, Hazem
  last_name: Aldahhak
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
- first_name: E.
  full_name: Rauls, E.
  last_name: Rauls
citation:
  ama: Aldahhak H, Schmidt WG, Rauls E. Adsorption of PTCDA on NaCl(100) and KCl(100).
    <i>Surface Science</i>. 2013;617:242-248. doi:<a href="https://doi.org/10.1016/j.susc.2013.08.003">10.1016/j.susc.2013.08.003</a>
  apa: Aldahhak, H., Schmidt, W. G., &#38; Rauls, E. (2013). Adsorption of PTCDA on
    NaCl(100) and KCl(100). <i>Surface Science</i>, <i>617</i>, 242–248. <a href="https://doi.org/10.1016/j.susc.2013.08.003">https://doi.org/10.1016/j.susc.2013.08.003</a>
  bibtex: '@article{Aldahhak_Schmidt_Rauls_2013, title={Adsorption of PTCDA on NaCl(100)
    and KCl(100)}, volume={617}, DOI={<a href="https://doi.org/10.1016/j.susc.2013.08.003">10.1016/j.susc.2013.08.003</a>},
    journal={Surface Science}, author={Aldahhak, Hazem and Schmidt, Wolf Gero and
    Rauls, E.}, year={2013}, pages={242–248} }'
  chicago: 'Aldahhak, Hazem, Wolf Gero Schmidt, and E. Rauls. “Adsorption of PTCDA
    on NaCl(100) and KCl(100).” <i>Surface Science</i> 617 (2013): 242–48. <a href="https://doi.org/10.1016/j.susc.2013.08.003">https://doi.org/10.1016/j.susc.2013.08.003</a>.'
  ieee: 'H. Aldahhak, W. G. Schmidt, and E. Rauls, “Adsorption of PTCDA on NaCl(100)
    and KCl(100),” <i>Surface Science</i>, vol. 617, pp. 242–248, 2013, doi: <a href="https://doi.org/10.1016/j.susc.2013.08.003">10.1016/j.susc.2013.08.003</a>.'
  mla: Aldahhak, Hazem, et al. “Adsorption of PTCDA on NaCl(100) and KCl(100).” <i>Surface
    Science</i>, vol. 617, 2013, pp. 242–48, doi:<a href="https://doi.org/10.1016/j.susc.2013.08.003">10.1016/j.susc.2013.08.003</a>.
  short: H. Aldahhak, W.G. Schmidt, E. Rauls, Surface Science 617 (2013) 242–248.
date_created: 2019-09-30T13:59:04Z
date_updated: 2025-12-05T10:30:08Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '27'
doi: 10.1016/j.susc.2013.08.003
intvolume: '       617'
language:
- iso: eng
page: 242-248
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Surface Science
publication_identifier:
  issn:
  - 0039-6028
publication_status: published
status: public
title: Adsorption of PTCDA on NaCl(100) and KCl(100)
type: journal_article
user_id: '16199'
volume: 617
year: '2013'
...
---
_id: '13518'
author:
- first_name: T.
  full_name: Frigge, T.
  last_name: Frigge
- first_name: S.
  full_name: Wall, S.
  last_name: Wall
- first_name: B.
  full_name: Krenzer, B.
  last_name: Krenzer
- first_name: St.
  full_name: Wippermann, St.
  last_name: Wippermann
- first_name: S.
  full_name: Sanna, S.
  last_name: Sanna
- first_name: F.
  full_name: Klasing, F.
  last_name: Klasing
- first_name: A.
  full_name: Hanisch-Blicharski, A.
  last_name: Hanisch-Blicharski
- first_name: M.
  full_name: Kammler, M.
  last_name: Kammler
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
- first_name: M.
  full_name: Horn-von Hoegen, M.
  last_name: Horn-von Hoegen
citation:
  ama: 'Frigge T, Wall S, Krenzer B, et al. Friggeet al.Reply: <i>Physical Review
    Letters</i>. 2013;111:149602. doi:<a href="https://doi.org/10.1103/physrevlett.111.149602">10.1103/physrevlett.111.149602</a>'
  apa: 'Frigge, T., Wall, S., Krenzer, B., Wippermann, St., Sanna, S., Klasing, F.,
    Hanisch-Blicharski, A., Kammler, M., Schmidt, W. G., &#38; Horn-von Hoegen, M.
    (2013). Friggeet al.Reply: <i>Physical Review Letters</i>, <i>111</i>, 149602.
    <a href="https://doi.org/10.1103/physrevlett.111.149602">https://doi.org/10.1103/physrevlett.111.149602</a>'
  bibtex: '@article{Frigge_Wall_Krenzer_Wippermann_Sanna_Klasing_Hanisch-Blicharski_Kammler_Schmidt_Horn-von
    Hoegen_2013, title={Friggeet al.Reply:}, volume={111}, DOI={<a href="https://doi.org/10.1103/physrevlett.111.149602">10.1103/physrevlett.111.149602</a>},
    journal={Physical Review Letters}, author={Frigge, T. and Wall, S. and Krenzer,
    B. and Wippermann, St. and Sanna, S. and Klasing, F. and Hanisch-Blicharski, A.
    and Kammler, M. and Schmidt, Wolf Gero and Horn-von Hoegen, M.}, year={2013},
    pages={149602} }'
  chicago: 'Frigge, T., S. Wall, B. Krenzer, St. Wippermann, S. Sanna, F. Klasing,
    A. Hanisch-Blicharski, M. Kammler, Wolf Gero Schmidt, and M. Horn-von Hoegen.
    “Friggeet al.Reply:” <i>Physical Review Letters</i> 111 (2013): 149602. <a href="https://doi.org/10.1103/physrevlett.111.149602">https://doi.org/10.1103/physrevlett.111.149602</a>.'
  ieee: 'T. Frigge <i>et al.</i>, “Friggeet al.Reply:,” <i>Physical Review Letters</i>,
    vol. 111, p. 149602, 2013, doi: <a href="https://doi.org/10.1103/physrevlett.111.149602">10.1103/physrevlett.111.149602</a>.'
  mla: Frigge, T., et al. “Friggeet al.Reply:” <i>Physical Review Letters</i>, vol.
    111, 2013, p. 149602, doi:<a href="https://doi.org/10.1103/physrevlett.111.149602">10.1103/physrevlett.111.149602</a>.
  short: T. Frigge, S. Wall, B. Krenzer, St. Wippermann, S. Sanna, F. Klasing, A.
    Hanisch-Blicharski, M. Kammler, W.G. Schmidt, M. Horn-von Hoegen, Physical Review
    Letters 111 (2013) 149602.
date_created: 2019-09-30T13:46:55Z
date_updated: 2025-12-05T10:28:23Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
doi: 10.1103/physrevlett.111.149602
intvolume: '       111'
language:
- iso: eng
page: '149602'
publication: Physical Review Letters
publication_identifier:
  issn:
  - 0031-9007
  - 1079-7114
publication_status: published
status: public
title: 'Friggeet al.Reply:'
type: journal_article
user_id: '16199'
volume: 111
year: '2013'
...
---
_id: '13519'
author:
- first_name: A.
  full_name: Riefer, A.
  last_name: Riefer
- first_name: S.
  full_name: Sanna, S.
  last_name: Sanna
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
citation:
  ama: Riefer A, Sanna S, Schmidt WG. LiNb1-xTaxO3Electronic Structure and Optical
    Response fromFirst-PrinciplesCalculations. <i>Ferroelectrics</i>. 2013;447:78-85.
    doi:<a href="https://doi.org/10.1080/00150193.2013.821904">10.1080/00150193.2013.821904</a>
  apa: Riefer, A., Sanna, S., &#38; Schmidt, W. G. (2013). LiNb1-xTaxO3Electronic
    Structure and Optical Response fromFirst-PrinciplesCalculations. <i>Ferroelectrics</i>,
    <i>447</i>, 78–85. <a href="https://doi.org/10.1080/00150193.2013.821904">https://doi.org/10.1080/00150193.2013.821904</a>
  bibtex: '@article{Riefer_Sanna_Schmidt_2013, title={LiNb1-xTaxO3Electronic Structure
    and Optical Response fromFirst-PrinciplesCalculations}, volume={447}, DOI={<a
    href="https://doi.org/10.1080/00150193.2013.821904">10.1080/00150193.2013.821904</a>},
    journal={Ferroelectrics}, author={Riefer, A. and Sanna, S. and Schmidt, Wolf Gero},
    year={2013}, pages={78–85} }'
  chicago: 'Riefer, A., S. Sanna, and Wolf Gero Schmidt. “LiNb1-XTaxO3Electronic Structure
    and Optical Response FromFirst-PrinciplesCalculations.” <i>Ferroelectrics</i>
    447 (2013): 78–85. <a href="https://doi.org/10.1080/00150193.2013.821904">https://doi.org/10.1080/00150193.2013.821904</a>.'
  ieee: 'A. Riefer, S. Sanna, and W. G. Schmidt, “LiNb1-xTaxO3Electronic Structure
    and Optical Response fromFirst-PrinciplesCalculations,” <i>Ferroelectrics</i>,
    vol. 447, pp. 78–85, 2013, doi: <a href="https://doi.org/10.1080/00150193.2013.821904">10.1080/00150193.2013.821904</a>.'
  mla: Riefer, A., et al. “LiNb1-XTaxO3Electronic Structure and Optical Response FromFirst-PrinciplesCalculations.”
    <i>Ferroelectrics</i>, vol. 447, 2013, pp. 78–85, doi:<a href="https://doi.org/10.1080/00150193.2013.821904">10.1080/00150193.2013.821904</a>.
  short: A. Riefer, S. Sanna, W.G. Schmidt, Ferroelectrics 447 (2013) 78–85.
date_created: 2019-09-30T13:49:40Z
date_updated: 2025-12-05T10:30:58Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1080/00150193.2013.821904
intvolume: '       447'
language:
- iso: eng
page: 78-85
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Ferroelectrics
publication_identifier:
  issn:
  - 0015-0193
  - 1563-5112
publication_status: published
status: public
title: LiNb1-xTaxO3Electronic Structure and Optical Response fromFirst-PrinciplesCalculations
type: journal_article
user_id: '16199'
volume: 447
year: '2013'
...
---
_id: '13528'
author:
- first_name: B. M.
  full_name: George, B. M.
  last_name: George
- first_name: J.
  full_name: Behrends, J.
  last_name: Behrends
- first_name: A.
  full_name: Schnegg, A.
  last_name: Schnegg
- first_name: T. F.
  full_name: Schulze, T. F.
  last_name: Schulze
- first_name: M.
  full_name: Fehr, M.
  last_name: Fehr
- first_name: L.
  full_name: Korte, L.
  last_name: Korte
- first_name: B.
  full_name: Rech, B.
  last_name: Rech
- first_name: K.
  full_name: Lips, K.
  last_name: Lips
- first_name: M.
  full_name: Rohrmüller, M.
  last_name: Rohrmüller
- first_name: E.
  full_name: Rauls, E.
  last_name: Rauls
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
- first_name: Uwe
  full_name: Gerstmann, Uwe
  id: '171'
  last_name: Gerstmann
  orcid: 0000-0002-4476-223X
citation:
  ama: George BM, Behrends J, Schnegg A, et al. Atomic Structure of Interface States
    in Silicon Heterojunction Solar Cells. <i>Physical Review Letters</i>. 2013;110(13).
    doi:<a href="https://doi.org/10.1103/physrevlett.110.136803">10.1103/physrevlett.110.136803</a>
  apa: George, B. M., Behrends, J., Schnegg, A., Schulze, T. F., Fehr, M., Korte,
    L., Rech, B., Lips, K., Rohrmüller, M., Rauls, E., Schmidt, W. G., &#38; Gerstmann,
    U. (2013). Atomic Structure of Interface States in Silicon Heterojunction Solar
    Cells. <i>Physical Review Letters</i>, <i>110</i>(13). <a href="https://doi.org/10.1103/physrevlett.110.136803">https://doi.org/10.1103/physrevlett.110.136803</a>
  bibtex: '@article{George_Behrends_Schnegg_Schulze_Fehr_Korte_Rech_Lips_Rohrmüller_Rauls_et
    al._2013, title={Atomic Structure of Interface States in Silicon Heterojunction
    Solar Cells}, volume={110}, DOI={<a href="https://doi.org/10.1103/physrevlett.110.136803">10.1103/physrevlett.110.136803</a>},
    number={13}, journal={Physical Review Letters}, author={George, B. M. and Behrends,
    J. and Schnegg, A. and Schulze, T. F. and Fehr, M. and Korte, L. and Rech, B.
    and Lips, K. and Rohrmüller, M. and Rauls, E. and et al.}, year={2013} }'
  chicago: George, B. M., J. Behrends, A. Schnegg, T. F. Schulze, M. Fehr, L. Korte,
    B. Rech, et al. “Atomic Structure of Interface States in Silicon Heterojunction
    Solar Cells.” <i>Physical Review Letters</i> 110, no. 13 (2013). <a href="https://doi.org/10.1103/physrevlett.110.136803">https://doi.org/10.1103/physrevlett.110.136803</a>.
  ieee: 'B. M. George <i>et al.</i>, “Atomic Structure of Interface States in Silicon
    Heterojunction Solar Cells,” <i>Physical Review Letters</i>, vol. 110, no. 13,
    2013, doi: <a href="https://doi.org/10.1103/physrevlett.110.136803">10.1103/physrevlett.110.136803</a>.'
  mla: George, B. M., et al. “Atomic Structure of Interface States in Silicon Heterojunction
    Solar Cells.” <i>Physical Review Letters</i>, vol. 110, no. 13, 2013, doi:<a href="https://doi.org/10.1103/physrevlett.110.136803">10.1103/physrevlett.110.136803</a>.
  short: B.M. George, J. Behrends, A. Schnegg, T.F. Schulze, M. Fehr, L. Korte, B.
    Rech, K. Lips, M. Rohrmüller, E. Rauls, W.G. Schmidt, U. Gerstmann, Physical Review
    Letters 110 (2013).
date_created: 2019-09-30T14:18:37Z
date_updated: 2025-12-05T10:49:37Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '790'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1103/physrevlett.110.136803
intvolume: '       110'
issue: '13'
language:
- iso: eng
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Physical Review Letters
publication_identifier:
  issn:
  - 0031-9007
  - 1079-7114
publication_status: published
status: public
title: Atomic Structure of Interface States in Silicon Heterojunction Solar Cells
type: journal_article
user_id: '16199'
volume: 110
year: '2013'
...
---
_id: '13527'
author:
- first_name: M.
  full_name: Rohrmüller, M.
  last_name: Rohrmüller
- first_name: S.
  full_name: Herres-Pawlis, S.
  last_name: Herres-Pawlis
- first_name: M.
  full_name: Witte, M.
  last_name: Witte
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
citation:
  ama: Rohrmüller M, Herres-Pawlis S, Witte M, Schmidt WG. Bis-μ-oxo and μ-η2:η2-peroxo
    dicopper complexes studied within (time-dependent) density-functional and many-body
    perturbation theory. <i>Journal of Computational Chemistry</i>. 2013;34:1035-1045.
    doi:<a href="https://doi.org/10.1002/jcc.23230">10.1002/jcc.23230</a>
  apa: Rohrmüller, M., Herres-Pawlis, S., Witte, M., &#38; Schmidt, W. G. (2013).
    Bis-μ-oxo and μ-η2:η2-peroxo dicopper complexes studied within (time-dependent)
    density-functional and many-body perturbation theory. <i>Journal of Computational
    Chemistry</i>, <i>34</i>, 1035–1045. <a href="https://doi.org/10.1002/jcc.23230">https://doi.org/10.1002/jcc.23230</a>
  bibtex: '@article{Rohrmüller_Herres-Pawlis_Witte_Schmidt_2013, title={Bis-μ-oxo
    and μ-η2:η2-peroxo dicopper complexes studied within (time-dependent) density-functional
    and many-body perturbation theory}, volume={34}, DOI={<a href="https://doi.org/10.1002/jcc.23230">10.1002/jcc.23230</a>},
    journal={Journal of Computational Chemistry}, author={Rohrmüller, M. and Herres-Pawlis,
    S. and Witte, M. and Schmidt, Wolf Gero}, year={2013}, pages={1035–1045} }'
  chicago: 'Rohrmüller, M., S. Herres-Pawlis, M. Witte, and Wolf Gero Schmidt. “Bis-μ-Oxo
    and μ-Η2:Η2-Peroxo Dicopper Complexes Studied within (Time-Dependent) Density-Functional
    and Many-Body Perturbation Theory.” <i>Journal of Computational Chemistry</i>
    34 (2013): 1035–45. <a href="https://doi.org/10.1002/jcc.23230">https://doi.org/10.1002/jcc.23230</a>.'
  ieee: 'M. Rohrmüller, S. Herres-Pawlis, M. Witte, and W. G. Schmidt, “Bis-μ-oxo
    and μ-η2:η2-peroxo dicopper complexes studied within (time-dependent) density-functional
    and many-body perturbation theory,” <i>Journal of Computational Chemistry</i>,
    vol. 34, pp. 1035–1045, 2013, doi: <a href="https://doi.org/10.1002/jcc.23230">10.1002/jcc.23230</a>.'
  mla: Rohrmüller, M., et al. “Bis-μ-Oxo and μ-Η2:Η2-Peroxo Dicopper Complexes Studied
    within (Time-Dependent) Density-Functional and Many-Body Perturbation Theory.”
    <i>Journal of Computational Chemistry</i>, vol. 34, 2013, pp. 1035–45, doi:<a
    href="https://doi.org/10.1002/jcc.23230">10.1002/jcc.23230</a>.
  short: M. Rohrmüller, S. Herres-Pawlis, M. Witte, W.G. Schmidt, Journal of Computational
    Chemistry 34 (2013) 1035–1045.
date_created: 2019-09-30T14:17:17Z
date_updated: 2025-12-05T10:50:08Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '2'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1002/jcc.23230
intvolume: '        34'
language:
- iso: eng
page: 1035-1045
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Journal of Computational Chemistry
publication_identifier:
  issn:
  - 0192-8651
publication_status: published
status: public
title: Bis-μ-oxo and μ-η2:η2-peroxo dicopper complexes studied within (time-dependent)
  density-functional and many-body perturbation theory
type: journal_article
user_id: '16199'
volume: 34
year: '2013'
...
---
_id: '13525'
abstract:
- lang: eng
  text: The frequency-dependent dielectric function and the second-order polarizability
    tensor of ferroelectric LiNbO3 are calculated from first principles. The calculations
    are based on the electronic structure obtained from density-functional theory.
    The subsequent application of the GW approximation to account for quasiparticle
    effects and the solution of the Bethe-Salpeter equation for the stoichiometric
    material yield a dielectric function that slightly overestimates the absorption
    onset and the oscillator strength in comparison with experimental measurements.
    Calculations at the level of the independent-particle approximation indicate that
    these deficiencies are, at least, partially related to the neglect of intrinsic
    defects typical for the congruent material. The second-order polarizability calculated
    within the independent-particle approximation predicts strong nonlinear coefficients
    for photon energies above 1.5 eV. The comparison with measured data suggests that
    the inclusion of self-energy effects in the nonlinear optical response leads to
    a better agreement with experiments. The intrinsic defects of congruent samples
    reduce the optical nonlinearities, in particular, for the 21 and 31 tensor components,
    further improving the agreement between experiments and theory.
article_number: '195208'
article_type: original
author:
- first_name: Arthur
  full_name: Riefer, Arthur
  last_name: Riefer
- first_name: Simone
  full_name: Sanna, Simone
  last_name: Sanna
- first_name: Arno
  full_name: Schindlmayr, Arno
  id: '458'
  last_name: Schindlmayr
  orcid: 0000-0002-4855-071X
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
citation:
  ama: Riefer A, Sanna S, Schindlmayr A, Schmidt WG. Optical response of stoichiometric
    and congruent lithium niobate from first-principles calculations. <i>Physical
    Review B</i>. 2013;87(19). doi:<a href="https://doi.org/10.1103/PhysRevB.87.195208">10.1103/PhysRevB.87.195208</a>
  apa: Riefer, A., Sanna, S., Schindlmayr, A., &#38; Schmidt, W. G. (2013). Optical
    response of stoichiometric and congruent lithium niobate from first-principles
    calculations. <i>Physical Review B</i>, <i>87</i>(19), Article 195208. <a href="https://doi.org/10.1103/PhysRevB.87.195208">https://doi.org/10.1103/PhysRevB.87.195208</a>
  bibtex: '@article{Riefer_Sanna_Schindlmayr_Schmidt_2013, title={Optical response
    of stoichiometric and congruent lithium niobate from first-principles calculations},
    volume={87}, DOI={<a href="https://doi.org/10.1103/PhysRevB.87.195208">10.1103/PhysRevB.87.195208</a>},
    number={19195208}, journal={Physical Review B}, publisher={American Physical Society},
    author={Riefer, Arthur and Sanna, Simone and Schindlmayr, Arno and Schmidt, Wolf
    Gero}, year={2013} }'
  chicago: Riefer, Arthur, Simone Sanna, Arno Schindlmayr, and Wolf Gero Schmidt.
    “Optical Response of Stoichiometric and Congruent Lithium Niobate from First-Principles
    Calculations.” <i>Physical Review B</i> 87, no. 19 (2013). <a href="https://doi.org/10.1103/PhysRevB.87.195208">https://doi.org/10.1103/PhysRevB.87.195208</a>.
  ieee: 'A. Riefer, S. Sanna, A. Schindlmayr, and W. G. Schmidt, “Optical response
    of stoichiometric and congruent lithium niobate from first-principles calculations,”
    <i>Physical Review B</i>, vol. 87, no. 19, Art. no. 195208, 2013, doi: <a href="https://doi.org/10.1103/PhysRevB.87.195208">10.1103/PhysRevB.87.195208</a>.'
  mla: Riefer, Arthur, et al. “Optical Response of Stoichiometric and Congruent Lithium
    Niobate from First-Principles Calculations.” <i>Physical Review B</i>, vol. 87,
    no. 19, 195208, American Physical Society, 2013, doi:<a href="https://doi.org/10.1103/PhysRevB.87.195208">10.1103/PhysRevB.87.195208</a>.
  short: A. Riefer, S. Sanna, A. Schindlmayr, W.G. Schmidt, Physical Review B 87 (2013).
date_created: 2019-09-30T14:11:18Z
date_updated: 2025-12-05T10:51:45Z
ddc:
- '530'
department:
- _id: '295'
- _id: '296'
- _id: '15'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1103/PhysRevB.87.195208
external_id:
  isi:
  - '000319391000002'
file:
- access_level: open_access
  content_type: application/pdf
  creator: schindlm
  date_created: 2020-08-27T22:06:46Z
  date_updated: 2020-08-30T14:53:40Z
  description: © 2013 American Physical Society
  file_id: '18478'
  file_name: PhysRevB.87.195208.pdf
  file_size: 791961
  relation: main_file
  title: Optical response of stoichiometric and congruent lithium niobate from first-principles
    calculations
file_date_updated: 2020-08-30T14:53:40Z
has_accepted_license: '1'
intvolume: '        87'
isi: '1'
issue: '19'
language:
- iso: eng
oa: '1'
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Physical Review B
publication_identifier:
  eissn:
  - 1550-235X
  issn:
  - 1098-0121
publication_status: published
publisher: American Physical Society
quality_controlled: '1'
status: public
title: Optical response of stoichiometric and congruent lithium niobate from first-principles
  calculations
type: journal_article
user_id: '16199'
volume: 87
year: '2013'
...
---
_id: '13526'
article_number: '4225'
author:
- first_name: Jens
  full_name: Eberhard, Jens
  last_name: Eberhard
- first_name: Ion
  full_name: Stoll, Ion
  last_name: Stoll
- first_name: Regina
  full_name: Brockhinke, Regina
  last_name: Brockhinke
- first_name: Beate
  full_name: Neumann, Beate
  last_name: Neumann
- first_name: Hans-Georg
  full_name: Stammler, Hans-Georg
  last_name: Stammler
- first_name: Arthur
  full_name: Riefer, Arthur
  last_name: Riefer
- first_name: Eva
  full_name: Rauls, Eva
  last_name: Rauls
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
- first_name: Jochen
  full_name: Mattay, Jochen
  last_name: Mattay
citation:
  ama: 'Eberhard J, Stoll I, Brockhinke R, et al. Structural variety of 5-fluoroarene-2-aminopyrimidine
    in comparison to 2-aminopyrimidine silver(i) coordination polymers: progress report
    and overview. <i>CrystEngComm</i>. 2013;15(21). doi:<a href="https://doi.org/10.1039/c2ce26388b">10.1039/c2ce26388b</a>'
  apa: 'Eberhard, J., Stoll, I., Brockhinke, R., Neumann, B., Stammler, H.-G., Riefer,
    A., Rauls, E., Schmidt, W. G., &#38; Mattay, J. (2013). Structural variety of
    5-fluoroarene-2-aminopyrimidine in comparison to 2-aminopyrimidine silver(i) coordination
    polymers: progress report and overview. <i>CrystEngComm</i>, <i>15</i>(21), Article
    4225. <a href="https://doi.org/10.1039/c2ce26388b">https://doi.org/10.1039/c2ce26388b</a>'
  bibtex: '@article{Eberhard_Stoll_Brockhinke_Neumann_Stammler_Riefer_Rauls_Schmidt_Mattay_2013,
    title={Structural variety of 5-fluoroarene-2-aminopyrimidine in comparison to
    2-aminopyrimidine silver(i) coordination polymers: progress report and overview},
    volume={15}, DOI={<a href="https://doi.org/10.1039/c2ce26388b">10.1039/c2ce26388b</a>},
    number={214225}, journal={CrystEngComm}, author={Eberhard, Jens and Stoll, Ion
    and Brockhinke, Regina and Neumann, Beate and Stammler, Hans-Georg and Riefer,
    Arthur and Rauls, Eva and Schmidt, Wolf Gero and Mattay, Jochen}, year={2013}
    }'
  chicago: 'Eberhard, Jens, Ion Stoll, Regina Brockhinke, Beate Neumann, Hans-Georg
    Stammler, Arthur Riefer, Eva Rauls, Wolf Gero Schmidt, and Jochen Mattay. “Structural
    Variety of 5-Fluoroarene-2-Aminopyrimidine in Comparison to 2-Aminopyrimidine
    Silver(i) Coordination Polymers: Progress Report and Overview.” <i>CrystEngComm</i>
    15, no. 21 (2013). <a href="https://doi.org/10.1039/c2ce26388b">https://doi.org/10.1039/c2ce26388b</a>.'
  ieee: 'J. Eberhard <i>et al.</i>, “Structural variety of 5-fluoroarene-2-aminopyrimidine
    in comparison to 2-aminopyrimidine silver(i) coordination polymers: progress report
    and overview,” <i>CrystEngComm</i>, vol. 15, no. 21, Art. no. 4225, 2013, doi:
    <a href="https://doi.org/10.1039/c2ce26388b">10.1039/c2ce26388b</a>.'
  mla: 'Eberhard, Jens, et al. “Structural Variety of 5-Fluoroarene-2-Aminopyrimidine
    in Comparison to 2-Aminopyrimidine Silver(i) Coordination Polymers: Progress Report
    and Overview.” <i>CrystEngComm</i>, vol. 15, no. 21, 4225, 2013, doi:<a href="https://doi.org/10.1039/c2ce26388b">10.1039/c2ce26388b</a>.'
  short: J. Eberhard, I. Stoll, R. Brockhinke, B. Neumann, H.-G. Stammler, A. Riefer,
    E. Rauls, W.G. Schmidt, J. Mattay, CrystEngComm 15 (2013).
date_created: 2019-09-30T14:15:47Z
date_updated: 2025-12-05T10:50:36Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
doi: 10.1039/c2ce26388b
funded_apc: '1'
intvolume: '        15'
issue: '21'
language:
- iso: eng
publication: CrystEngComm
publication_identifier:
  issn:
  - 1466-8033
publication_status: published
status: public
title: 'Structural variety of 5-fluoroarene-2-aminopyrimidine in comparison to 2-aminopyrimidine
  silver(i) coordination polymers: progress report and overview'
type: journal_article
user_id: '16199'
volume: 15
year: '2013'
...
---
_id: '13819'
author:
- first_name: A.
  full_name: Riefer, A.
  last_name: Riefer
- first_name: S.
  full_name: Sanna, S.
  last_name: Sanna
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
citation:
  ama: Riefer A, Sanna S, Schmidt WG. LiNb1-xTaxO3Electronic Structure and Optical
    Response fromFirst-PrinciplesCalculations. <i>Ferroelectrics</i>. 2013;447:78-85.
    doi:<a href="https://doi.org/10.1080/00150193.2013.821904">10.1080/00150193.2013.821904</a>
  apa: Riefer, A., Sanna, S., &#38; Schmidt, W. G. (2013). LiNb1-xTaxO3Electronic
    Structure and Optical Response fromFirst-PrinciplesCalculations. <i>Ferroelectrics</i>,
    <i>447</i>, 78–85. <a href="https://doi.org/10.1080/00150193.2013.821904">https://doi.org/10.1080/00150193.2013.821904</a>
  bibtex: '@article{Riefer_Sanna_Schmidt_2013, title={LiNb1-xTaxO3Electronic Structure
    and Optical Response fromFirst-PrinciplesCalculations}, volume={447}, DOI={<a
    href="https://doi.org/10.1080/00150193.2013.821904">10.1080/00150193.2013.821904</a>},
    journal={Ferroelectrics}, author={Riefer, A. and Sanna, S. and Schmidt, Wolf Gero},
    year={2013}, pages={78–85} }'
  chicago: 'Riefer, A., S. Sanna, and Wolf Gero Schmidt. “LiNb1-XTaxO3Electronic Structure
    and Optical Response FromFirst-PrinciplesCalculations.” <i>Ferroelectrics</i>
    447 (2013): 78–85. <a href="https://doi.org/10.1080/00150193.2013.821904">https://doi.org/10.1080/00150193.2013.821904</a>.'
  ieee: 'A. Riefer, S. Sanna, and W. G. Schmidt, “LiNb1-xTaxO3Electronic Structure
    and Optical Response fromFirst-PrinciplesCalculations,” <i>Ferroelectrics</i>,
    vol. 447, pp. 78–85, 2013, doi: <a href="https://doi.org/10.1080/00150193.2013.821904">10.1080/00150193.2013.821904</a>.'
  mla: Riefer, A., et al. “LiNb1-XTaxO3Electronic Structure and Optical Response FromFirst-PrinciplesCalculations.”
    <i>Ferroelectrics</i>, vol. 447, 2013, pp. 78–85, doi:<a href="https://doi.org/10.1080/00150193.2013.821904">10.1080/00150193.2013.821904</a>.
  short: A. Riefer, S. Sanna, W.G. Schmidt, Ferroelectrics 447 (2013) 78–85.
date_created: 2019-10-15T06:45:01Z
date_updated: 2025-12-16T07:52:52Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1080/00150193.2013.821904
funded_apc: '1'
intvolume: '       447'
language:
- iso: eng
page: 78-85
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Ferroelectrics
publication_identifier:
  issn:
  - 0015-0193
  - 1563-5112
publication_status: published
status: public
title: LiNb1-xTaxO3Electronic Structure and Optical Response fromFirst-PrinciplesCalculations
type: journal_article
user_id: '16199'
volume: 447
year: '2013'
...
---
_id: '18475'
abstract:
- lang: eng
  text: The frequency-dependent dielectric function and the second-order polarizability
    tensor of ferroelectric LiNbO3 are calculated from first principles. The calculations
    are based on the electronic structure obtained from density-functional theory.
    The subsequent application of the GW approximation to account for quasiparticle
    effects and the solution of the Bethe–Salpeter equation yield a dielectric function
    for the stoichiometric material that slightly overestimates the absorption onset
    and the oscillator strength in comparison with experimental measurements. Calculations
    at the level of the independent-particle approximation indicate that these deficiencies
    are at least partially related to the neglect of intrinsic defects typical for
    the congruent material. The second-order polarizability calculated within the
    independent-particle approximation predicts strong nonlinear coefficients for
    photon energies above 1.5 eV. The comparison with measured data suggests that
    self-energy effects improve the agreement between experiment and theory. The intrinsic
    defects of congruent samples reduce the optical nonlinearities, in particular
    for the 21 and 31 tensor components, further improving the agreement with measured
    data.
author:
- first_name: Arthur
  full_name: Riefer, Arthur
  last_name: Riefer
- first_name: Martin
  full_name: Rohrmüller, Martin
  last_name: Rohrmüller
- first_name: Marc
  full_name: Landmann, Marc
  last_name: Landmann
- first_name: Simone
  full_name: Sanna, Simone
  last_name: Sanna
- first_name: Eva
  full_name: Rauls, Eva
  last_name: Rauls
- first_name: Nora Jenny
  full_name: Vollmers, Nora Jenny
  last_name: Vollmers
- first_name: Rebecca
  full_name: Hölscher, Rebecca
  last_name: Hölscher
- first_name: Matthias
  full_name: Witte, Matthias
  last_name: Witte
- first_name: Yanlu
  full_name: Li, Yanlu
  last_name: Li
- first_name: Uwe
  full_name: Gerstmann, Uwe
  id: '171'
  last_name: Gerstmann
  orcid: 0000-0002-4476-223X
- first_name: Arno
  full_name: Schindlmayr, Arno
  id: '458'
  last_name: Schindlmayr
  orcid: 0000-0002-4855-071X
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
citation:
  ama: 'Riefer A, Rohrmüller M, Landmann M, et al. Lithium niobate dielectric function
    and second-order polarizability tensor from massively parallel ab initio calculations.
    In: Nagel WE, Kröner DH, Resch MM, eds. <i>High Performance Computing in Science
    and Engineering ‘13</i>. Transactions of the High Performance Computing Center,
    Stuttgart. Springer; 2013:93-104. doi:<a href="https://doi.org/10.1007/978-3-319-02165-2_8">10.1007/978-3-319-02165-2_8</a>'
  apa: Riefer, A., Rohrmüller, M., Landmann, M., Sanna, S., Rauls, E., Vollmers, N.
    J., Hölscher, R., Witte, M., Li, Y., Gerstmann, U., Schindlmayr, A., &#38; Schmidt,
    W. G. (2013). Lithium niobate dielectric function and second-order polarizability
    tensor from massively parallel ab initio calculations. In W. E. Nagel, D. H. Kröner,
    &#38; M. M. Resch (Eds.), <i>High Performance Computing in Science and Engineering
    ‘13</i> (pp. 93–104). Springer. <a href="https://doi.org/10.1007/978-3-319-02165-2_8">https://doi.org/10.1007/978-3-319-02165-2_8</a>
  bibtex: '@inbook{Riefer_Rohrmüller_Landmann_Sanna_Rauls_Vollmers_Hölscher_Witte_Li_Gerstmann_et
    al._2013, place={Cham}, series={Transactions of the High Performance Computing
    Center, Stuttgart}, title={Lithium niobate dielectric function and second-order
    polarizability tensor from massively parallel ab initio calculations}, DOI={<a
    href="https://doi.org/10.1007/978-3-319-02165-2_8">10.1007/978-3-319-02165-2_8</a>},
    booktitle={High Performance Computing in Science and Engineering ‘13}, publisher={Springer},
    author={Riefer, Arthur and Rohrmüller, Martin and Landmann, Marc and Sanna, Simone
    and Rauls, Eva and Vollmers, Nora Jenny and Hölscher, Rebecca and Witte, Matthias
    and Li, Yanlu and Gerstmann, Uwe and et al.}, editor={Nagel, Wolfgang E. and Kröner,
    Dietmar H. and Resch, Michael M.}, year={2013}, pages={93–104}, collection={Transactions
    of the High Performance Computing Center, Stuttgart} }'
  chicago: 'Riefer, Arthur, Martin Rohrmüller, Marc Landmann, Simone Sanna, Eva Rauls,
    Nora Jenny Vollmers, Rebecca Hölscher, et al. “Lithium Niobate Dielectric Function
    and Second-Order Polarizability Tensor from Massively Parallel Ab Initio Calculations.”
    In <i>High Performance Computing in Science and Engineering ‘13</i>, edited by
    Wolfgang E. Nagel, Dietmar H. Kröner, and Michael M. Resch, 93–104. Transactions
    of the High Performance Computing Center, Stuttgart. Cham: Springer, 2013. <a
    href="https://doi.org/10.1007/978-3-319-02165-2_8">https://doi.org/10.1007/978-3-319-02165-2_8</a>.'
  ieee: 'A. Riefer <i>et al.</i>, “Lithium niobate dielectric function and second-order
    polarizability tensor from massively parallel ab initio calculations,” in <i>High
    Performance Computing in Science and Engineering ‘13</i>, W. E. Nagel, D. H. Kröner,
    and M. M. Resch, Eds. Cham: Springer, 2013, pp. 93–104.'
  mla: Riefer, Arthur, et al. “Lithium Niobate Dielectric Function and Second-Order
    Polarizability Tensor from Massively Parallel Ab Initio Calculations.” <i>High
    Performance Computing in Science and Engineering ‘13</i>, edited by Wolfgang E.
    Nagel et al., Springer, 2013, pp. 93–104, doi:<a href="https://doi.org/10.1007/978-3-319-02165-2_8">10.1007/978-3-319-02165-2_8</a>.
  short: 'A. Riefer, M. Rohrmüller, M. Landmann, S. Sanna, E. Rauls, N.J. Vollmers,
    R. Hölscher, M. Witte, Y. Li, U. Gerstmann, A. Schindlmayr, W.G. Schmidt, in:
    W.E. Nagel, D.H. Kröner, M.M. Resch (Eds.), High Performance Computing in Science
    and Engineering ‘13, Springer, Cham, 2013, pp. 93–104.'
date_created: 2020-08-27T21:48:43Z
date_updated: 2025-12-16T08:07:02Z
ddc:
- '530'
department:
- _id: '296'
- _id: '295'
- _id: '35'
- _id: '15'
- _id: '170'
- _id: '790'
- _id: '230'
- _id: '27'
doi: 10.1007/978-3-319-02165-2_8
editor:
- first_name: Wolfgang E.
  full_name: Nagel, Wolfgang E.
  last_name: Nagel
- first_name: Dietmar H.
  full_name: Kröner, Dietmar H.
  last_name: Kröner
- first_name: Michael M.
  full_name: Resch, Michael M.
  last_name: Resch
external_id:
  isi:
  - '000360004100009'
file:
- access_level: closed
  content_type: application/pdf
  creator: schindlm
  date_created: 2020-08-28T15:34:44Z
  date_updated: 2020-08-30T14:57:36Z
  description: © 2013 Springer International Publishing, Switzerland
  file_id: '18586'
  file_name: Riefer2013_Chapter_LithiumNiobateDielectricFuncti.pdf
  file_size: 517819
  relation: main_file
  title: Lithium niobate dielectric function and second-order polarizability tensor
    from massively parallel ab initio calculations
file_date_updated: 2020-08-30T14:57:36Z
has_accepted_license: '1'
isi: '1'
language:
- iso: eng
page: 93-104
place: Cham
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: High Performance Computing in Science and Engineering ‘13
publication_identifier:
  eisbn:
  - 978-3-319-02165-2
  isbn:
  - 978-3-319-02164-5
publication_status: published
publisher: Springer
quality_controlled: '1'
series_title: Transactions of the High Performance Computing Center, Stuttgart
status: public
title: Lithium niobate dielectric function and second-order polarizability tensor
  from massively parallel ab initio calculations
type: book_chapter
user_id: '16199'
year: '2013'
...
---
_id: '13546'
author:
- first_name: A.
  full_name: Riefer, A.
  last_name: Riefer
- first_name: E.
  full_name: Rauls, E.
  last_name: Rauls
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
- first_name: J.
  full_name: Eberhard, J.
  last_name: Eberhard
- first_name: I.
  full_name: Stoll, I.
  last_name: Stoll
- first_name: J.
  full_name: Mattay, J.
  last_name: Mattay
citation:
  ama: 'Riefer A, Rauls E, Schmidt WG, Eberhard J, Stoll I, Mattay J. 2-Aminopyrimidine-silver(I)
    based organic semiconductors: Electronic structure and optical response. <i>Physical
    Review B</i>. 2012;85(16). doi:<a href="https://doi.org/10.1103/physrevb.85.165202">10.1103/physrevb.85.165202</a>'
  apa: 'Riefer, A., Rauls, E., Schmidt, W. G., Eberhard, J., Stoll, I., &#38; Mattay,
    J. (2012). 2-Aminopyrimidine-silver(I) based organic semiconductors: Electronic
    structure and optical response. <i>Physical Review B</i>, <i>85</i>(16). <a href="https://doi.org/10.1103/physrevb.85.165202">https://doi.org/10.1103/physrevb.85.165202</a>'
  bibtex: '@article{Riefer_Rauls_Schmidt_Eberhard_Stoll_Mattay_2012, title={2-Aminopyrimidine-silver(I)
    based organic semiconductors: Electronic structure and optical response}, volume={85},
    DOI={<a href="https://doi.org/10.1103/physrevb.85.165202">10.1103/physrevb.85.165202</a>},
    number={16}, journal={Physical Review B}, author={Riefer, A. and Rauls, E. and
    Schmidt, Wolf Gero and Eberhard, J. and Stoll, I. and Mattay, J.}, year={2012}
    }'
  chicago: 'Riefer, A., E. Rauls, Wolf Gero Schmidt, J. Eberhard, I. Stoll, and J.
    Mattay. “2-Aminopyrimidine-Silver(I) Based Organic Semiconductors: Electronic
    Structure and Optical Response.” <i>Physical Review B</i> 85, no. 16 (2012). <a
    href="https://doi.org/10.1103/physrevb.85.165202">https://doi.org/10.1103/physrevb.85.165202</a>.'
  ieee: 'A. Riefer, E. Rauls, W. G. Schmidt, J. Eberhard, I. Stoll, and J. Mattay,
    “2-Aminopyrimidine-silver(I) based organic semiconductors: Electronic structure
    and optical response,” <i>Physical Review B</i>, vol. 85, no. 16, 2012, doi: <a
    href="https://doi.org/10.1103/physrevb.85.165202">10.1103/physrevb.85.165202</a>.'
  mla: 'Riefer, A., et al. “2-Aminopyrimidine-Silver(I) Based Organic Semiconductors:
    Electronic Structure and Optical Response.” <i>Physical Review B</i>, vol. 85,
    no. 16, 2012, doi:<a href="https://doi.org/10.1103/physrevb.85.165202">10.1103/physrevb.85.165202</a>.'
  short: A. Riefer, E. Rauls, W.G. Schmidt, J. Eberhard, I. Stoll, J. Mattay, Physical
    Review B 85 (2012).
date_created: 2019-09-30T14:53:08Z
date_updated: 2025-12-05T10:45:11Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1103/physrevb.85.165202
intvolume: '        85'
issue: '16'
language:
- iso: eng
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Physical Review B
publication_identifier:
  issn:
  - 1098-0121
  - 1550-235X
publication_status: published
status: public
title: '2-Aminopyrimidine-silver(I) based organic semiconductors: Electronic structure
  and optical response'
type: journal_article
user_id: '16199'
volume: 85
year: '2012'
...
---
_id: '13545'
article_number: '195503'
author:
- first_name: M
  full_name: Landmann, M
  last_name: Landmann
- first_name: E
  full_name: Rauls, E
  last_name: Rauls
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
citation:
  ama: 'Landmann M, Rauls E, Schmidt WG. The electronic structure and optical response
    of rutile, anatase and brookite TiO2. <i>Journal of Physics: Condensed Matter</i>.
    2012;24. doi:<a href="https://doi.org/10.1088/0953-8984/24/19/195503">10.1088/0953-8984/24/19/195503</a>'
  apa: 'Landmann, M., Rauls, E., &#38; Schmidt, W. G. (2012). The electronic structure
    and optical response of rutile, anatase and brookite TiO2. <i>Journal of Physics:
    Condensed Matter</i>, <i>24</i>, Article 195503. <a href="https://doi.org/10.1088/0953-8984/24/19/195503">https://doi.org/10.1088/0953-8984/24/19/195503</a>'
  bibtex: '@article{Landmann_Rauls_Schmidt_2012, title={The electronic structure and
    optical response of rutile, anatase and brookite TiO2}, volume={24}, DOI={<a href="https://doi.org/10.1088/0953-8984/24/19/195503">10.1088/0953-8984/24/19/195503</a>},
    number={195503}, journal={Journal of Physics: Condensed Matter}, author={Landmann,
    M and Rauls, E and Schmidt, Wolf Gero}, year={2012} }'
  chicago: 'Landmann, M, E Rauls, and Wolf Gero Schmidt. “The Electronic Structure
    and Optical Response of Rutile, Anatase and Brookite TiO2.” <i>Journal of Physics:
    Condensed Matter</i> 24 (2012). <a href="https://doi.org/10.1088/0953-8984/24/19/195503">https://doi.org/10.1088/0953-8984/24/19/195503</a>.'
  ieee: 'M. Landmann, E. Rauls, and W. G. Schmidt, “The electronic structure and optical
    response of rutile, anatase and brookite TiO2,” <i>Journal of Physics: Condensed
    Matter</i>, vol. 24, Art. no. 195503, 2012, doi: <a href="https://doi.org/10.1088/0953-8984/24/19/195503">10.1088/0953-8984/24/19/195503</a>.'
  mla: 'Landmann, M., et al. “The Electronic Structure and Optical Response of Rutile,
    Anatase and Brookite TiO2.” <i>Journal of Physics: Condensed Matter</i>, vol.
    24, 195503, 2012, doi:<a href="https://doi.org/10.1088/0953-8984/24/19/195503">10.1088/0953-8984/24/19/195503</a>.'
  short: 'M. Landmann, E. Rauls, W.G. Schmidt, Journal of Physics: Condensed Matter
    24 (2012).'
date_created: 2019-09-30T14:51:40Z
date_updated: 2025-12-05T10:45:31Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1088/0953-8984/24/19/195503
intvolume: '        24'
language:
- iso: eng
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: 'Journal of Physics: Condensed Matter'
publication_identifier:
  issn:
  - 0953-8984
  - 1361-648X
publication_status: published
status: public
title: The electronic structure and optical response of rutile, anatase and brookite
  TiO2
type: journal_article
user_id: '16199'
volume: 24
year: '2012'
...
---
_id: '13548'
author:
- first_name: Peter
  full_name: Thissen, Peter
  last_name: Thissen
- first_name: Vera
  full_name: Thissen, Vera
  last_name: Thissen
- first_name: Stefan
  full_name: Wippermann, Stefan
  last_name: Wippermann
- first_name: Yves J.
  full_name: Chabal, Yves J.
  last_name: Chabal
- first_name: Guido
  full_name: Grundmeier, Guido
  id: '194'
  last_name: Grundmeier
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
citation:
  ama: Thissen P, Thissen V, Wippermann S, Chabal YJ, Grundmeier G, Schmidt WG. pH-dependent
    structure and energetics of H2O/MgO(100). <i>Surface Science</i>. 2012;606:902-907.
    doi:<a href="https://doi.org/10.1016/j.susc.2012.01.018">10.1016/j.susc.2012.01.018</a>
  apa: Thissen, P., Thissen, V., Wippermann, S., Chabal, Y. J., Grundmeier, G., &#38;
    Schmidt, W. G. (2012). pH-dependent structure and energetics of H2O/MgO(100).
    <i>Surface Science</i>, <i>606</i>, 902–907. <a href="https://doi.org/10.1016/j.susc.2012.01.018">https://doi.org/10.1016/j.susc.2012.01.018</a>
  bibtex: '@article{Thissen_Thissen_Wippermann_Chabal_Grundmeier_Schmidt_2012, title={pH-dependent
    structure and energetics of H2O/MgO(100)}, volume={606}, DOI={<a href="https://doi.org/10.1016/j.susc.2012.01.018">10.1016/j.susc.2012.01.018</a>},
    journal={Surface Science}, author={Thissen, Peter and Thissen, Vera and Wippermann,
    Stefan and Chabal, Yves J. and Grundmeier, Guido and Schmidt, Wolf Gero}, year={2012},
    pages={902–907} }'
  chicago: 'Thissen, Peter, Vera Thissen, Stefan Wippermann, Yves J. Chabal, Guido
    Grundmeier, and Wolf Gero Schmidt. “PH-Dependent Structure and Energetics of H2O/MgO(100).”
    <i>Surface Science</i> 606 (2012): 902–7. <a href="https://doi.org/10.1016/j.susc.2012.01.018">https://doi.org/10.1016/j.susc.2012.01.018</a>.'
  ieee: 'P. Thissen, V. Thissen, S. Wippermann, Y. J. Chabal, G. Grundmeier, and W.
    G. Schmidt, “pH-dependent structure and energetics of H2O/MgO(100),” <i>Surface
    Science</i>, vol. 606, pp. 902–907, 2012, doi: <a href="https://doi.org/10.1016/j.susc.2012.01.018">10.1016/j.susc.2012.01.018</a>.'
  mla: Thissen, Peter, et al. “PH-Dependent Structure and Energetics of H2O/MgO(100).”
    <i>Surface Science</i>, vol. 606, 2012, pp. 902–07, doi:<a href="https://doi.org/10.1016/j.susc.2012.01.018">10.1016/j.susc.2012.01.018</a>.
  short: P. Thissen, V. Thissen, S. Wippermann, Y.J. Chabal, G. Grundmeier, W.G. Schmidt,
    Surface Science 606 (2012) 902–907.
date_created: 2019-09-30T14:54:38Z
date_updated: 2025-12-05T10:44:50Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '2'
- _id: '165'
- _id: '302'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1016/j.susc.2012.01.018
intvolume: '       606'
language:
- iso: eng
page: 902-907
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Surface Science
publication_identifier:
  issn:
  - 0039-6028
publication_status: published
status: public
title: pH-dependent structure and energetics of H2O/MgO(100)
type: journal_article
user_id: '16199'
volume: 606
year: '2012'
...
---
_id: '13542'
author:
- first_name: Peter
  full_name: Thissen, Peter
  last_name: Thissen
- first_name: Tatiana
  full_name: Peixoto, Tatiana
  last_name: Peixoto
- first_name: Roberto C.
  full_name: Longo, Roberto C.
  last_name: Longo
- first_name: Weina
  full_name: Peng, Weina
  last_name: Peng
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
- first_name: Kyeongjae
  full_name: Cho, Kyeongjae
  last_name: Cho
- first_name: Yves J.
  full_name: Chabal, Yves J.
  last_name: Chabal
citation:
  ama: Thissen P, Peixoto T, Longo RC, et al. Activation of Surface Hydroxyl Groups
    by Modification of H-Terminated Si(111) Surfaces. <i>Journal of the American Chemical
    Society</i>. 2012;134:8869-8874. doi:<a href="https://doi.org/10.1021/ja300270w">10.1021/ja300270w</a>
  apa: Thissen, P., Peixoto, T., Longo, R. C., Peng, W., Schmidt, W. G., Cho, K.,
    &#38; Chabal, Y. J. (2012). Activation of Surface Hydroxyl Groups by Modification
    of H-Terminated Si(111) Surfaces. <i>Journal of the American Chemical Society</i>,
    <i>134</i>, 8869–8874. <a href="https://doi.org/10.1021/ja300270w">https://doi.org/10.1021/ja300270w</a>
  bibtex: '@article{Thissen_Peixoto_Longo_Peng_Schmidt_Cho_Chabal_2012, title={Activation
    of Surface Hydroxyl Groups by Modification of H-Terminated Si(111) Surfaces},
    volume={134}, DOI={<a href="https://doi.org/10.1021/ja300270w">10.1021/ja300270w</a>},
    journal={Journal of the American Chemical Society}, author={Thissen, Peter and
    Peixoto, Tatiana and Longo, Roberto C. and Peng, Weina and Schmidt, Wolf Gero
    and Cho, Kyeongjae and Chabal, Yves J.}, year={2012}, pages={8869–8874} }'
  chicago: 'Thissen, Peter, Tatiana Peixoto, Roberto C. Longo, Weina Peng, Wolf Gero
    Schmidt, Kyeongjae Cho, and Yves J. Chabal. “Activation of Surface Hydroxyl Groups
    by Modification of H-Terminated Si(111) Surfaces.” <i>Journal of the American
    Chemical Society</i> 134 (2012): 8869–74. <a href="https://doi.org/10.1021/ja300270w">https://doi.org/10.1021/ja300270w</a>.'
  ieee: 'P. Thissen <i>et al.</i>, “Activation of Surface Hydroxyl Groups by Modification
    of H-Terminated Si(111) Surfaces,” <i>Journal of the American Chemical Society</i>,
    vol. 134, pp. 8869–8874, 2012, doi: <a href="https://doi.org/10.1021/ja300270w">10.1021/ja300270w</a>.'
  mla: Thissen, Peter, et al. “Activation of Surface Hydroxyl Groups by Modification
    of H-Terminated Si(111) Surfaces.” <i>Journal of the American Chemical Society</i>,
    vol. 134, 2012, pp. 8869–74, doi:<a href="https://doi.org/10.1021/ja300270w">10.1021/ja300270w</a>.
  short: P. Thissen, T. Peixoto, R.C. Longo, W. Peng, W.G. Schmidt, K. Cho, Y.J. Chabal,
    Journal of the American Chemical Society 134 (2012) 8869–8874.
date_created: 2019-09-30T14:46:39Z
date_updated: 2025-12-05T10:46:09Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
doi: 10.1021/ja300270w
intvolume: '       134'
language:
- iso: eng
page: 8869-8874
publication: Journal of the American Chemical Society
publication_identifier:
  issn:
  - 0002-7863
  - 1520-5126
publication_status: published
status: public
title: Activation of Surface Hydroxyl Groups by Modification of H-Terminated Si(111)
  Surfaces
type: journal_article
user_id: '16199'
volume: 134
year: '2012'
...
---
_id: '13543'
author:
- first_name: E.
  full_name: Rauls, E.
  last_name: Rauls
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
- first_name: T.
  full_name: Pertram, T.
  last_name: Pertram
- first_name: K.
  full_name: Wandelt, K.
  last_name: Wandelt
citation:
  ama: Rauls E, Schmidt WG, Pertram T, Wandelt K. Interplay between metal-free phthalocyanine
    molecules and Au(110) substrates. <i>Surface Science</i>. 2012;606:1120-1125.
    doi:<a href="https://doi.org/10.1016/j.susc.2012.03.010">10.1016/j.susc.2012.03.010</a>
  apa: Rauls, E., Schmidt, W. G., Pertram, T., &#38; Wandelt, K. (2012). Interplay
    between metal-free phthalocyanine molecules and Au(110) substrates. <i>Surface
    Science</i>, <i>606</i>, 1120–1125. <a href="https://doi.org/10.1016/j.susc.2012.03.010">https://doi.org/10.1016/j.susc.2012.03.010</a>
  bibtex: '@article{Rauls_Schmidt_Pertram_Wandelt_2012, title={Interplay between metal-free
    phthalocyanine molecules and Au(110) substrates}, volume={606}, DOI={<a href="https://doi.org/10.1016/j.susc.2012.03.010">10.1016/j.susc.2012.03.010</a>},
    journal={Surface Science}, author={Rauls, E. and Schmidt, Wolf Gero and Pertram,
    T. and Wandelt, K.}, year={2012}, pages={1120–1125} }'
  chicago: 'Rauls, E., Wolf Gero Schmidt, T. Pertram, and K. Wandelt. “Interplay between
    Metal-Free Phthalocyanine Molecules and Au(110) Substrates.” <i>Surface Science</i>
    606 (2012): 1120–25. <a href="https://doi.org/10.1016/j.susc.2012.03.010">https://doi.org/10.1016/j.susc.2012.03.010</a>.'
  ieee: 'E. Rauls, W. G. Schmidt, T. Pertram, and K. Wandelt, “Interplay between metal-free
    phthalocyanine molecules and Au(110) substrates,” <i>Surface Science</i>, vol.
    606, pp. 1120–1125, 2012, doi: <a href="https://doi.org/10.1016/j.susc.2012.03.010">10.1016/j.susc.2012.03.010</a>.'
  mla: Rauls, E., et al. “Interplay between Metal-Free Phthalocyanine Molecules and
    Au(110) Substrates.” <i>Surface Science</i>, vol. 606, 2012, pp. 1120–25, doi:<a
    href="https://doi.org/10.1016/j.susc.2012.03.010">10.1016/j.susc.2012.03.010</a>.
  short: E. Rauls, W.G. Schmidt, T. Pertram, K. Wandelt, Surface Science 606 (2012)
    1120–1125.
date_created: 2019-09-30T14:47:52Z
date_updated: 2025-12-05T10:45:51Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1016/j.susc.2012.03.010
intvolume: '       606'
language:
- iso: eng
page: 1120-1125
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Surface Science
publication_identifier:
  issn:
  - 0039-6028
publication_status: published
status: public
title: Interplay between metal-free phthalocyanine molecules and Au(110) substrates
type: journal_article
user_id: '16199'
volume: 606
year: '2012'
...
---
_id: '13560'
author:
- first_name: R.
  full_name: Hölscher, R.
  last_name: Hölscher
- first_name: S.
  full_name: Sanna, S.
  last_name: Sanna
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
citation:
  ama: Hölscher R, Sanna S, Schmidt WG. Adsorption of OH and H at the LiNbO3(0001)
    surface. <i>physica status solidi (c)</i>. 2012;9(6):1361-1365. doi:<a href="https://doi.org/10.1002/pssc.201100534">10.1002/pssc.201100534</a>
  apa: Hölscher, R., Sanna, S., &#38; Schmidt, W. G. (2012). Adsorption of OH and
    H at the LiNbO3(0001) surface. <i>Physica Status Solidi (c)</i>, <i>9</i>(6),
    1361–1365. <a href="https://doi.org/10.1002/pssc.201100534">https://doi.org/10.1002/pssc.201100534</a>
  bibtex: '@article{Hölscher_Sanna_Schmidt_2012, title={Adsorption of OH and H at
    the LiNbO3(0001) surface}, volume={9}, DOI={<a href="https://doi.org/10.1002/pssc.201100534">10.1002/pssc.201100534</a>},
    number={6}, journal={physica status solidi (c)}, author={Hölscher, R. and Sanna,
    S. and Schmidt, Wolf Gero}, year={2012}, pages={1361–1365} }'
  chicago: 'Hölscher, R., S. Sanna, and Wolf Gero Schmidt. “Adsorption of OH and H
    at the LiNbO3(0001) Surface.” <i>Physica Status Solidi (c)</i> 9, no. 6 (2012):
    1361–65. <a href="https://doi.org/10.1002/pssc.201100534">https://doi.org/10.1002/pssc.201100534</a>.'
  ieee: 'R. Hölscher, S. Sanna, and W. G. Schmidt, “Adsorption of OH and H at the
    LiNbO3(0001) surface,” <i>physica status solidi (c)</i>, vol. 9, no. 6, pp. 1361–1365,
    2012, doi: <a href="https://doi.org/10.1002/pssc.201100534">10.1002/pssc.201100534</a>.'
  mla: Hölscher, R., et al. “Adsorption of OH and H at the LiNbO3(0001) Surface.”
    <i>Physica Status Solidi (c)</i>, vol. 9, no. 6, 2012, pp. 1361–65, doi:<a href="https://doi.org/10.1002/pssc.201100534">10.1002/pssc.201100534</a>.
  short: R. Hölscher, S. Sanna, W.G. Schmidt, Physica Status Solidi (c) 9 (2012) 1361–1365.
date_created: 2019-10-01T08:46:37Z
date_updated: 2025-12-05T10:44:11Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1002/pssc.201100534
intvolume: '         9'
issue: '6'
language:
- iso: eng
page: 1361-1365
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: physica status solidi (c)
publication_identifier:
  issn:
  - 1862-6351
publication_status: published
status: public
title: Adsorption of OH and H at the LiNbO3(0001) surface
type: journal_article
user_id: '16199'
volume: 9
year: '2012'
...